LAMMPS (29 Oct 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.016930 14.017730 14.085730)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      0.0      0.5     
  special bond factors coul:  0.0      0.0      0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.003 seconds
  read_data CPU = 0.062 seconds

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.001 seconds

fix fNPT all tgnpt/drude temp ${vTEMP} ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 1 1000

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 50653 27000
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
TGNHC thermostat for Drude model
  DOFs of molecules, atoms and dipoles: 747.0 4500.0 2250.0
Per MPI rank memory allocation (min/avg/max) = 22.99 | 22.99 | 22.99 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170210.19    22094.109    381.62759    10.134301    291.07893    396.91308    10.134301 
      20     1.299002    9802.0013    5175.0939     694.7326    4626.9074    1138.6388    2334.7257    132.32135            0    1890.1205    514082.52   -514951.42    83148.665    22175.038    987.97886    9.5650257    2458.1912    744.58226    9.5650257 
      40    2.6585262    9235.2784    5579.5869    749.03392    3655.6915    905.50827    1897.9797    277.48003            0    1696.6242    513843.84   -514965.74    60300.581    22359.787    1068.9505    1.5632512    2851.9591    773.68368    1.5632512 
      60    4.0767848    8671.8892    5504.7567    738.98831    3167.1326    829.06537    2052.5827    330.50295            0    997.94126    513948.25    -514991.2    48878.532    22600.438    1054.9063    0.8609188    3046.3154     725.0357    0.8609188 
      80    5.4198065    8041.4551    5718.4601    767.67701    2322.9951    733.58679    1714.9273    332.16847            0    607.45721    513906.05   -514971.19      46156.9    22855.703    1095.9536   0.67476425    2911.1504    795.36156   0.67476425 
     100    6.8445274    7424.1846    5485.2445    736.36888    1938.9402    725.61122    1556.2473    334.28427            0    311.33112    513993.29   -514981.82    35649.376    23094.997    1051.3109    0.5222695    2722.3778    774.61471    0.5222695 
     120    8.1987147    6864.2981    5106.0869    685.46872    1758.2112    639.80517    1608.9702     330.7119            0    225.63755    513930.12   -514977.04    28592.139    23302.575    978.67156   0.41481306    2531.1524    721.61219   0.41481306 
     140    9.6125531    6355.2419    4782.2344    641.99302    1573.0074     692.8178    1572.2236    329.75157            0    62.526757    513879.29   -514963.61    24166.914    23482.684    916.61358   0.35571984    2382.5955    673.87165   0.35571984 
     160    10.981043    5871.6552    4610.4861     618.9366     1261.169    680.52384    1414.3474    329.28182            0   -159.78058    513987.52   -514990.72    27542.211    23647.419    883.68752   0.35918951    2123.8994    678.40147   0.35918951 
     180    12.332621    5435.5691    4279.3184    574.47885    1156.2507    684.91656    1423.9511    309.44801            0   -233.41405    513945.61   -514974.26    18688.318    23808.753    820.22155   0.31322062    1867.6728    646.89147   0.31322062 
     200    13.684023    5063.6933     3974.692    533.58416    1089.0012    610.82746    1398.9423    299.55778            0   -238.71277    514006.42   -514988.03    14346.596    23962.516    761.81108   0.34323344    1649.6269    614.94153   0.34323344 
     220    15.025737    4729.6345    3862.1044    518.46979    867.53006    589.15408    1361.5835    291.68077            0   -382.15023    514000.76    -514993.5    14084.228    24106.002    740.21384   0.37572015    1480.8499    617.76172   0.37572015 
     240    16.361954      4425.17    3701.2817    496.88008    723.88831    584.37459     1295.507    282.13297            0   -468.19466    514014.29   -514984.22    13175.309    24240.893    709.36164   0.42725973    1335.0379    605.97228   0.42725973 
     260    17.686205    4147.8236    3444.1814    462.36555     703.6422    561.69812    1304.6664    277.46507            0   -505.18688    514062.51   -514997.51    9960.5444    24367.441    660.03654   0.51674844    1202.6787    570.39815   0.51663293 
     280    19.001433    3906.0499    3263.3789    438.09363    642.67099    612.03629    1258.9736    278.79088            0   -503.36734     513978.2   -514981.97    5911.2321    24482.777    625.29586   0.70431199     1076.194    550.86363   0.70431199 
     300    20.239475    3688.6521    3138.7761    421.36628    549.87595    589.66541    1229.0183    274.52568            0   -529.41366    513980.02   -514993.93    8818.9035        24585    601.19081    1.2138917    967.42544    540.79666    1.2138917 
     320     21.55208    3484.9768    3041.6682    408.32999    443.30859    581.36133     1221.761    276.40415            0   -581.91733    513938.29   -514992.59    9181.7725    24679.377    582.27807    1.9067083    865.20562    535.70028    1.9067083 
     340    22.866527     3301.111    2892.7326    388.33607     408.3784    575.39496    1150.6761    289.75308            0   -522.13929    513897.14   -514982.44    7705.6777    24768.367    553.48144    2.4790842    782.86323    515.77305    2.4790842 
     360    24.169391     3134.601    2727.1786    366.11121    407.42236    560.04836    1167.7896     290.8151            0   -534.37256    513917.26   -514994.12    5173.1603    24851.201    521.90957    2.0935593     720.9275    489.22054    2.0935593 
     380    25.499891    2978.9742    2626.4574    352.58985    352.51679    565.92745    1159.8532    276.01665            0   -574.15206    513906.53   -514981.66    5406.7601     24926.52    502.85217    1.5076664    663.92569    476.44959    1.5078823 
     400    26.749513    2830.4515    2571.0905    345.15709    259.36106    608.49648    1122.7921    254.35509            0   -631.46578    513898.27   -514993.09    6598.5441    24996.189    492.43661    1.0446762    619.49263    471.67242    1.0443567 
     420    28.295841    2690.9016    2510.0923    336.96837    180.80925    579.44132    1054.4508    246.41333            0   -619.58628    513907.01   -514986.92     3344.148    25062.431    480.89086   0.69994647     565.8201    467.11319   0.69994647 
     440    29.740652    2568.0899    2415.0979     324.2158    152.99201    549.56174    1062.4133     248.3112            0   -625.52103    513895.56   -514977.34    1508.2507    25122.432    462.77313    0.4830629     522.5615    453.15678    0.4830629 
     460    31.033999    2452.8301    2374.2562    318.73299    78.573926    560.62424    1025.2699    241.11159            0   -664.87807    513904.81   -514988.36    2645.1623    25175.119    454.98091   0.39620035      489.058    449.62743   0.39620035 
     480    32.287371    2343.6513    2309.9229    310.09654    33.728418    543.67605     1036.735     236.6691            0   -646.19525    513846.07   -514983.23    4840.3297    25223.454    442.64176   0.41089885    466.91678    438.90721   0.41089885 
     500    33.575452    2237.0869    2186.7578    293.56219    50.329153    569.29753     1077.789    237.78011            0    -644.2024    513802.59   -514992.93     3147.641    25270.717    419.03821   0.39338041    448.26725    414.46511   0.39352695 
     520    34.882586    2139.9267    2184.6613    293.28075   -44.734618    598.44589    949.76187    230.75426            0   -639.80829    513811.79   -514995.68    89.417432    25315.104    418.62009   0.43123772    424.93066    417.85161   0.43123772 
     540    36.099168    2047.6906    2096.7059    281.47314   -49.015331    603.23512    994.03336    236.23878            0   -642.85411    513760.61   -515000.28    2488.0247    25353.845     401.6824    0.6095642    402.80198    401.76434    0.6095642 
     560    37.392444    1959.8223    2108.0902    283.00143   -148.26783    556.77844    933.83445    228.23222            0   -640.71325    513772.73   -514999.13    3943.0471    25390.643    403.78476   0.79631768    387.29154    406.79182   0.79631768 
     580    38.599277    1877.9441    2032.3004      272.827   -154.35632    567.35925    915.88654      217.432            0   -638.21268    513777.18      -514994    990.21765    25427.432    389.08915     1.184871    380.81536    390.72199     1.184871 
     600    39.880662    1802.0089    2025.4302    271.90471   -223.42134    546.62696    900.79592    214.83879            0   -668.01506    513782.41   -515000.08    13.167029    25461.023    387.51997    1.7732181    375.29493    389.80736     1.773544 
     620    41.151704    1729.2181    1934.4658    259.69315   -205.24769    550.82063    913.19495    217.45935            0   -675.32746    513791.35   -515002.74    241.52954    25490.189    369.99117    1.9848435    365.94576    370.90937    1.9848435 
     640    42.367107    1658.2621    1869.4172    250.96067   -211.15505    560.62227    911.72129    213.95368            0   -665.21833    513766.85   -514999.08     3632.223    25516.498    357.58414    1.8379694      353.567    358.48938    1.8379694 
     660    43.641386    1588.4137    1852.2333    248.65382    -263.8196    577.15612    856.06817     203.8208            0   -643.32076    513743.58   -515001.12    1748.9053    25544.141    354.40947    1.5590879    342.18406    356.67449    1.5598187 
     680    44.916294    1522.8833    1803.3756     242.0949    -280.4923     569.2594    868.20962    207.92742            0   -667.28233    513741.85   -515000.45   -707.71197    25570.844    345.28497   0.99527257    329.41069    348.14899   0.99572941 
     700    46.126721    1461.9096    1769.8128    237.58924   -307.90315     542.7914    861.81473    203.22264            0   -674.68634    513754.76    -514995.8    1167.0096    25593.851    338.95839   0.74443058    320.56652    342.23742   0.74427874 
     720    47.342692    1403.7901    1774.9009     238.2723   -371.11079    533.63282     871.2916    186.94204            0   -661.24368    513696.56   -514998.29    1734.2343    25615.595    339.99734   0.59618884    315.31635    344.32074   0.59612251 
     740    48.606886    1347.7019    1788.1767    240.05451   -440.47482    551.44173    832.07818    173.00046            0   -679.31011    513685.34   -515003.03    1108.3607    25637.321    342.57548   0.51883795    311.99896    347.87957   0.51883795 
     760    49.886167    1294.2014    1732.3399    232.55868   -438.13849      563.187    825.18662    175.50788            0   -672.34818    513677.51   -515007.18   -2118.7763    25657.738    331.88911   0.47758368    305.31362    336.52173   0.47757969 
     780    51.181176    1243.7936      1720.77    231.00547    -476.9764    565.28094     800.5385    187.89263            0    -663.7818    513643.08   -515009.99     142.9942    25673.523    329.66915   0.48221433    293.10673    335.95739   0.48257178 
     800    52.501053    1195.7584    1713.4482    230.02255    -517.6898    575.29743    793.40588    182.96177            0    -652.3437    513594.18   -515011.19    2569.2035    25687.829    328.22734   0.57136512    282.06342    336.10937   0.57136512 
     820    53.730285    1149.3704    1688.6401    226.69218   -539.26966    566.02535    783.51259    170.42752            0   -645.21365    513596.56   -515010.58    158.43243    25703.753    323.41372   0.70633792    274.90722     331.6814   0.70633792 
     840    55.059346    1107.3402    1626.7277    218.38072   -519.38749    557.00463    817.13283    161.18356            0    -661.6802    513616.64   -515009.67   -859.99932    25718.477    311.42538   0.98533165    274.36623    317.78482   0.98533165 
     860     56.26804    1067.0989    1619.5401    217.41582   -552.44114    567.51474    819.44456    157.01002            0   -653.65749    513563.92   -515006.67   -110.22037    25730.521    309.90587    1.3158099    279.28284     315.1959    1.3158099 
     880    57.552129    1028.7737    1622.6482    217.83307   -593.87455     579.7559    769.38822    163.25737            0   -641.48094    513545.77   -515010.56    2044.3918    25741.489    310.33341    1.7085038    277.85767    315.93127    1.7085038 
     900    58.752011    990.85148    1635.8709    219.60816   -645.01941    590.07687    741.99946    160.20976            0   -648.65733    513521.95    -515010.6   -616.21441    25753.742    312.82551    1.8081896    279.97773    318.48679    1.8081896 
     920     60.02342    953.65737     1657.228    222.47525   -703.57061     574.2732    734.42873     151.5283            0   -657.51865    513506.29   -515012.57   -2391.2196    25763.907    316.97803    1.6721323    286.84832     322.1911    1.6717714 
     940    61.246864     917.3708    1532.2653    205.69958   -614.89448     576.8991     775.3663    162.78532            0   -639.35069    513524.45   -515015.04    564.89367    25770.107    293.21271    1.2280076    293.75433    293.31884    1.2282942 
     960    62.520232    883.18364    1537.9463    206.46223   -654.76268    563.51425    761.32405    161.47799            0   -631.38061    513503.44   -515013.14    1374.3226    25776.278    294.40866    0.9786147    300.31219    293.62423   0.97818807 
     980     63.72859    851.43088    1538.0246    206.47273   -686.59368    565.62724    756.61795    152.08723            0   -645.22417    513500.66   -515016.36   -203.76984    25783.711    294.53876   0.71003563    300.78246    293.69924   0.71029723 
    1000    65.325249    822.29342    1546.1186    207.55932   -723.82514    573.24707    705.27714    145.40402            0    -627.3824    513491.87   -515012.24   -1482.5195    25790.098    296.12917   0.61958842    301.40343    295.45106   0.61958842 
    1020    67.066265    795.41337    1551.6368    208.30012   -756.22343    597.40466    700.03219    143.14559            0   -631.02663    513445.32    -515011.1    748.62224    25794.159    297.21498    0.5543604    297.93873    297.29299    0.5543604 
    1040    68.784411    769.92029    1548.9081     207.9338    -778.9878    581.53993    723.87795    137.61133            0   -624.63041    513420.31    -515017.7    1356.2174    25798.811     296.7141   0.50251818    294.64447    297.25547   0.50251818 
    1060    70.531164    745.98628    1514.0024    203.24787    -768.0161    590.02417    718.13714    148.25485            0   -620.67061    513412.77   -515016.53   -984.90789    25804.672    289.98962   0.57944566    296.06714    289.17408   0.57944566 
    1080    72.339286    724.41988    1468.7378    197.17131   -744.31795    587.12574    750.82761    166.43289            0   -611.54088    513376.94    -515014.1   -1369.9774    25808.741    281.26901   0.68044534    297.86474    278.70146   0.68043227 
    1100    74.081078     705.1492    1475.7507    198.11275   -770.60147    596.03939    703.74275    166.87407            0   -604.94878    513382.71   -515015.02    322.11458    25810.632    282.54351   0.84350846     304.3263    279.11613   0.84359917 
    1120     75.92559    688.04772    1517.3948    203.70329   -829.34708    589.83314    688.24666     158.8665            0   -610.41803    513358.01   -515013.88    1171.4548    25812.799    290.41298    1.1090646    307.74167    287.73002    1.1090646 
    1140    77.724149    672.36504    1512.4831    203.04391   -840.11804     611.8019    686.11567     154.1589            0    -600.4798    513325.18    -515016.9   -1129.2791    25816.098    289.32063    1.4608372    307.70226    286.46216    1.4608372 
    1160    79.533442    657.64948    1524.9394    204.71611    -867.2899    614.09367    686.86805    145.77079            0   -587.50349    513287.47   -515013.99   -1405.9783    25817.666    291.61223    1.6855491    302.37391    290.02089    1.6855106 
    1180    81.243201    643.07936    1483.2148    199.11478   -840.13545    607.70554    729.46823    145.73396            0   -581.12793     513268.2   -515010.11    951.82863    25817.313    283.62844    1.6507547    296.31179     281.7127    1.6507678 
    1200    83.124235    628.84892     1508.103    202.45591   -879.25413    610.27958    699.47204    146.65751            0   -581.22705    513258.98   -515013.42     845.8635    25818.085    288.47775    1.4683346    288.26595    288.70552    1.4687429 
    1220    84.861868    615.48595    1506.3938    202.22645   -890.90781    640.61601    705.74981    149.24915            0   -568.44006    513197.45   -515015.53   -989.87699    25819.897     288.2897    1.1425522    284.47457    289.11499    1.1433225 
    1240    86.657973    603.46611       1521.8    204.29466    -918.3339    627.93094     681.9999    147.50604            0   -563.03024    513206.69   -515019.43   -1294.0886    25820.275    291.33208   0.93495852    284.52005    292.65658   0.93566845 
    1260    88.527368    592.83025    1550.0222    208.08336   -957.19193    638.74876    684.27892    144.10419            0   -567.28292    513161.98   -515019.02    366.82518     25818.88    296.84123   0.70423253    289.40784    298.27306   0.70423253 
    1280     90.26083    583.62238    1500.3203    201.41111   -916.69791    658.39007    717.40575    149.49357            0   -560.74831    513138.12   -515019.36    468.99306    25817.909    287.36089   0.59306602    294.54267    286.36029   0.59306602 
    1300     92.13165    575.42151    1519.3082    203.96014   -943.88664    655.72041    704.25181    141.32573            0   -550.47558     513125.5   -515020.21   -1022.3924    25817.559    291.00356   0.58689962    300.73954    289.58167   0.58691655 
    1320    93.894194     568.3477    1518.4074    203.83922   -950.05966    670.96379    726.82052    139.93925            0   -527.97883    513058.34   -515018.15   -972.06273    25815.822    290.83615   0.57457637    307.54777      288.256   0.57459152 
    1340    95.719114    562.07892    1523.1375    204.47422   -961.05857    677.25051    688.02873    138.64793            0   -528.35304     513081.3   -515017.94    1058.9949    25813.039    291.70253   0.66885112    312.02785    288.52311   0.66873042 
    1360    97.524416    556.93389    1560.3959    209.47598    -1003.462    665.73523    686.80959    139.77318            0   -523.04289    513045.29   -515018.03    937.16072    25811.796     298.7948    0.7861094    312.82634    296.66456   0.78666076 
    1380    99.357452    553.33396    1516.3062    203.55714   -962.97224    678.04454    713.74957    137.42774            0   -517.91272    513044.03   -515018.31   -292.99291    25811.915    290.25807   0.98357958    308.02329    287.50255   0.98357958 
    1400    101.09848    550.59887    1532.5676    205.74016    -981.9687    668.87709    700.85053    135.12927            0   -539.20798    513074.89   -515022.51   -1158.8487    25811.561    293.25245    1.2705054     302.5546    291.90379    1.2705054 
    1420    102.92972    548.73321    1476.7658    198.24903   -928.03261    677.96546    739.35433    145.56163            0   -552.34431    513084.77   -515023.34    9.5625031     25809.75    282.48418     1.436009    300.29464    279.71597     1.436009 
    1440    104.66752    547.12666    1527.8761    205.11036   -980.74947    650.61377     711.8671    147.59824            0   -556.66671    513090.53   -515024.69    1019.1836    25808.157    292.23402    1.5483375    300.12772    291.11848    1.5483375 
    1460    106.50314    545.65053    1490.3999    200.07935   -944.74941    670.75445     719.7737    150.18449            0   -549.39105    513087.25   -515023.32   -1319.4425    25807.672    285.07809    1.4821899    301.34029    282.56847    1.4823299 
    1480    108.28741    544.77516     1526.097    204.87152   -981.32183     652.3433    696.79415    149.20209            0    -556.6563    513098.18   -515021.18   -742.16174    25805.656    292.01497    1.2636175    302.51451     290.4664    1.2639932 
    1500    110.12511    545.19541     1545.583    207.48742   -1000.3876    645.73389    715.44716     136.9985            0   -567.26011    513090.87   -515022.18   -400.28471    25802.486    295.86865     0.987897    302.34922    294.99013     0.987897 
    1520    111.89057     546.1418    1523.2045    204.48322   -977.06274    643.78664    737.65713    128.87884            0    -556.6123    513087.83   -515018.61     382.6378    25799.004    291.65193   0.81691637    299.79434    290.49472   0.81691637 
    1540    113.68915    548.12322    1532.5317    205.73534   -984.40845    662.00085    713.14115    141.83628            0   -546.54637    513065.85   -515020.69   -558.02865    25796.128    293.49257   0.69415483    292.07299    293.92389   0.69415483 
    1560    115.74426    551.58749    1524.0291    204.59391   -972.44159    662.89347    709.62799    163.91089            0   -538.91833    513050.59   -515020.55   -1648.6737    25792.534     291.9015   0.60340834    283.91962    293.42109   0.60340834 
    1580    118.02455    556.31359    1557.1932    209.04604   -1000.8797    650.22504    703.18471    164.34921            0   -547.76291    513048.79   -515019.67    218.40066    25787.071    298.26162   0.59762744    279.75915    301.53187   0.59762744 
    1600    119.98362     561.8489    1536.2864     206.2394    -974.4375     650.4012    725.52549    152.37926            0    -524.6233    513039.24   -515017.36    724.91327    25782.038    294.23674   0.63726972    276.89513    297.31161   0.63726972 
    1620    121.24569    568.29298    1516.8518     203.6304   -948.55886    669.43634    758.17152    141.59579            0   -508.64869    513005.84   -515014.95    305.45057    25778.393    290.46698   0.74019001    276.01771     293.0592   0.74019001 
    1640    122.52086    575.42679    1531.3719    205.57965   -955.94515    683.26836    731.47049    143.09022            0   -504.62735    513005.89   -515015.04   -1258.1839    25775.243    293.18351   0.89655264    276.95868    296.07228   0.89655264 
    1660    123.85319    583.33428     1520.971    204.18338   -937.63676      670.138    752.36615    158.20486            0   -497.10065    512993.63   -515014.87     990.4476    25771.018    291.11283    1.0757415     276.8874    293.66833    1.0757415 
    1680    125.13263    591.99646    1532.4661    205.72654   -940.46967    689.25478    743.16987    168.03522            0    -502.0189     512975.1   -515014.01    1349.4251    25768.301     293.2049    1.3360644    279.26444    295.71449    1.3360644 
    1700    126.41729    600.72595     1576.928    211.69534   -976.20204    698.82384    728.20266    164.32429            0   -509.63109    512960.78   -515018.71   -714.74537    25767.499    301.65964    1.4963853    288.03969    304.12166    1.4963853 
    1720     127.8002    608.72776    1572.2293    211.06457   -963.50155    686.50487     751.5254    162.66596            0   -520.30848     512974.4   -515018.29   -1233.7505    25765.895    300.75432     1.507047    296.46478    301.66689     1.507047 
    1740    129.05369    615.86972    1571.5987    210.97992   -955.72903    672.03255    760.03518    170.57691            0   -531.78859    512987.74   -515014.32   -5.6954413    25762.646    300.66959     1.422713    303.78613    300.35269     1.422713 
    1760    130.46587    622.55796    1579.5377    212.04568   -956.97974    706.80226    734.80437    178.63803            0   -529.02192    512966.71   -515014.91    1439.5408    25759.728    302.30266    1.1633531    310.55359    301.13515    1.1641118 
    1780    131.77476    628.52662    1584.4407    212.70388   -955.91404    676.79766    773.29727    172.22703            0   -534.56221    512976.35   -515020.03   -1144.3707    25758.632    303.36936   0.86750014    314.93649     301.6529   0.86760316 
    1800    133.12003    634.21603    1614.4896    216.73781   -980.27353    677.17437    758.17735    157.86038            0   -522.96761    512972.14   -515022.66   -952.36111    25756.246    309.15671   0.80472277    318.00054    307.89448   0.80488217 
    1820    134.41588    639.49479    1633.2745     219.2596   -993.77971    706.25176    736.76382    153.75695            0   -523.32693    512955.21   -515022.44    534.27821    25752.618     312.8094   0.68438418    326.33448    310.77281   0.68437053 
    1840    135.69809    643.87101    1634.8429    219.47015   -990.97185    701.84421    766.76216    151.35177            0   -502.94871    512911.91   -515019.89    654.67154    25749.912    313.13395   0.62866073    330.35595    310.48258   0.62856511 
    1860    137.01849     646.9769    1624.5262    218.08519   -977.54933    717.81093    788.02881    151.94179            0   -495.90915    512881.92   -515021.34   -1064.2782    25748.146    311.14125   0.66359764    330.55161    308.12656   0.66359764 
    1880    138.29577    648.32991    1639.5616    220.10361   -991.23166    726.93665    759.79041    159.81907            0   -493.81895    512873.87   -515017.83   -1411.6366    25744.916    313.99078   0.74007658     329.3198    311.65549   0.74007658 
    1900    139.67366    648.89417    1644.4291    220.75706   -995.53493    724.72865    762.39029    163.96612            0   -495.61342    512866.53   -515017.54    1351.1833    25740.228    314.85836   0.89300573    324.54001    313.46241   0.89316115 
    1920    140.93714    648.51479    1660.4204    222.90381   -1011.9056     683.6849    759.17365    164.85228            0   -494.26512    512891.03   -515016.38    401.57284    25737.361    317.86954    1.0199045    319.35529    317.83552    1.0202343 
    1940    142.29997    646.69169    1612.2108    216.43189   -965.51908    714.97385    778.57354    175.15205            0    -508.7717    512893.53   -515018.97   -1076.6986    25735.181    308.53939    1.2258299    312.47436    308.09188    1.2258299 
    1960     143.5485    643.66804    1612.4723      216.467   -968.80423    729.94319    778.86473    177.62474            0   -483.88964    512849.44   -515020.79   -696.10678    25731.708    308.50602    1.4206534    300.71602    310.00483    1.4206534 
    1980    144.89715    639.49991    1600.0251    214.79602   -960.52514    725.68053     773.8468    176.16615            0   -469.86188    512851.09   -515017.45    822.18174    25727.586    306.08335    1.5058554    291.63271    308.68799     1.505066 
    2000    146.15013    633.86554    1648.9263    221.36078   -1015.0607    703.29388    761.03433    170.08933            0   -468.34451    512835.81   -515016.94    763.74636    25724.778    315.51687    1.3681009    284.57812    320.86295    1.3683497 
Loop time of 146.15 on 1 procs for 2000 steps with 3000 atoms

Performance: 0.591 ns/day, 40.597 hours/ns, 13.685 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.462     | 92.462     | 92.462     |   0.0 | 63.26
Bond    | 2.9377     | 2.9377     | 2.9377     |   0.0 |  2.01
Kspace  | 28.493     | 28.493     | 28.493     |   0.0 | 19.50
Neigh   | 4.3811     | 4.3811     | 4.3811     |   0.0 |  3.00
Comm    | 0.86167    | 0.86167    | 0.86167    |   0.0 |  0.59
Output  | 0.040132   | 0.040132   | 0.040132   |   0.0 |  0.03
Modify  | 16.886     | 16.886     | 16.886     |   0.0 | 11.55
Other   |            | 0.08886    |            |       |  0.06

Nlocal:        3000.00 ave        3000 max        3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10696.0 ave       10696 max       10696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:       737603.0 ave      737603 max      737603 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737603
Ave neighs/atom = 245.86767
Ave special neighs/atom = 10.500000
Neighbor list builds = 59
Dangerous builds = 0
Total wall time: 0:02:26
